4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione

C8H7FN4O2 — CID 107409356

IUPAC4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione
SMILESNc1cc(F)cc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C8H7FN4O2/c9-4-1-5(10)3-6(2-4)13-7(14)11-12-8(13)15/h1-3H,10H2,(H,11,14)(H,12,15)
InChIKeyXNTNIPJORGSDBM-UHFFFAOYSA-N
MW210.17 g/mol
LogP-0.42
Rot. Bonds1

About 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione

4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409356) has the molecular formula C8H7FN4O2 and a molecular weight of 210.17 g/mol. Its IUPAC name is 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409356
Molecular FormulaC8H7FN4O2
Molecular Weight210.17 g/mol
Exact Mass210.06
IUPAC Name4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione
SMILESNc1cc(F)cc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C8H7FN4O2/c9-4-1-5(10)3-6(2-4)13-7(14)11-12-8(13)15/h1-3H,10H2,(H,11,14)(H,12,15)
InChIKeyXNTNIPJORGSDBM-UHFFFAOYSA-N
XLogP-0.42
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione (CID 107409356) is 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione is Nc1cc(F)cc(-n2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is XNTNIPJORGSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4O2/c9-4-1-5(10)3-6(2-4)13-7(14)11-12-8(13)15/h1-3H,10H2,(H,11,14)(H,12,15).
What are the key properties of 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione?
4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 210.17 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).